GENERAL INFO

Title: 000188795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1520.15309067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7636 -3.1643 0.0086 4.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5627 -130.0118 -130.1562 5.1881 -6.7557 -2.0399

JOB |

Energies

Energy Value Units
SCF Done: -1520.15311036 Eh
Zero-point correction 0.293151 Eh
Thermal correction to Energy 0.313596 Eh
Thermal correction to Enthalpy 0.314541 Eh
Thermal correction to Gibbs Free Energy 0.240845 Eh
Sum of electronic and zero-point Energies -1519.859959 Eh
Sum of electronic and thermal Energies -1519.839514 Eh
Sum of electronic and thermal Enthalpies -1519.838570 Eh
Sum of electronic and thermal Free Energies -1519.912265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2003 2.5568 0.0664 4.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2219 -126.0702 -131.8989 8.4844 1.7084 1.3221

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